logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


MDPI-ZINC03843900

 MMsINC code: MMs02177202
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CC2(C(C1)C1C(CC2)C2(C(CC(O)CC2)=CC1)C)C)C#C
InChI:   InChI=1/C21H30O2/c1-4-21(23)12-18-16-6-5-14-11-15(22)7-10-20(14,3)17(16)8-9-19(18,2)13-21/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16-,17-,18-,19-,20-,21+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=114.28 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.16228  SlogP: 3.67441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280171  Sterimol/B1: 2.59645  Sterimol/B2: 4.08884  Sterimol/B3: 4.53604
  Sterimol/B4: 7.63442  Sterimol/L: 12.8826 
 
 Surface and Volume Properties
  Accessible surface: 520.984  Positive charged surface: 359.772  Negative charged surface: 161.212  Volume: 327
  Hydrophobic surface: 394.94  Hydrophilic surface: 126.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.